Gonyauline

Details

• Internal ID: f1061bfa-3801-4612-89f5-1a2fa204f607
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Cyclopropanecarboxylic acids and derivatives > Cyclopropanecarboxylic acids
• IUPAC Name: (1R,2R)-2-dimethylsulfoniocyclopropane-1-carboxylate
• SMILES (Canonical): C[S+](C)C1CC1C(=O)[O-]
• SMILES (Isomeric): C[S+](C)[C@@H]1C[C@@H]1C(=O)[O-]
• InChI: InChI=1S/C6H10O2S/c1-9(2)5-3-4(5)6(7)8/h4-5H,3H2,1-2H3/t4-,5+/m0/s1
• InChI Key: BSFOBFUZLFYTEX-CRCLSJGQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₀O₂S
• Molecular Weight: 146.21 g/mol
• Exact Mass: 146.04015073 g/mol
• Topological Polar Surface Area (TPSA): 41.10 Ų
• XlogP: 1.30

Synonyms

• 125559-51-5
• (1R,2R)-2-dimethylsulfoniocyclopropane-1-carboxylate
• DTXSID90154788
• S-Methyl-cis-2-(methylthio)cyclopropanecarboxylic acid
• RefChem:144154
• DTXCID0077279
• (1R,2R)-2-(Dimethylsulfaniumyl)cyclopropane-1-carboxylate
• Sulonium, (2-carboxycyclopropyl)dimethyl-, hydroxide, inner salt, (1S-cis)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.88%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	88.86%	83.82%
CHEMBL340	P08684	Cytochrome P450 3A4	85.12%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.00%	96.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.96%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.29%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.29%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 3083055
• LOTUS: LTS0133715
• wikiData: Q83022113